N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 575681
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(nn1C)CCC
• InChI: InChI=1S/C14H23N3O3/c1-4-6-10-7-12(17(3)16-10)14(18)15-11-8-19-9-13(11)20-5-2/h7,11,13H,4-6,8-9H2,1-3H3,(H,15,18)/t11-,13-/m0/s1
• InChIKey: URNBBMFYIHZPKR-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8826725
• LogD (pH = 7.4): 0.88276297
• Log P: 0.88276416
• Molar Refractivity: 86.8404 cm^3
• Polarizability: 28.935465 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -2.64
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6